System and method for improved computer drug design

a computer and drug design technology, applied in the field of system and method for improving computer drug design, can solve the problems of cpu intensive numerical location of minima, impracticality of timeframe, and nullification of any computational advantage gained, so as to achieve rapid minimization and reduce potential energy
US7801685B2Inactive Publication Date: 2010-09-21DRUG DESIGN METHODOLOGIES
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Patent Information

Authority / Receiving Office
US · United States
Patent Type
Patents(United States)
Current Assignee / Owner
DRUG DESIGN METHODOLOGIES
Publication Date
2010-09-21
Estimated Expiration
Not applicable · inactive patent

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Abstract

A system and method for computer-aided drug design employs adaptive sampling and iterative fitting of multi-atomic subunits. The iterative fitting is performed by successive perturbation of the location of the multi-atomic subunits in directions that reduces potential energy.
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Description

PRIORITY

[0001] This utility patent application claims priority from U.S. Provisional Patent Application No. 60 / 602,955, filed Aug. 19, 2004, and from U.S. Utility patent application Ser. No. 10 / 288,851, the entire specifications of which are hereby incorporated herein.BACKGROUND OF THE INVENTION

[0002] Discovery and development of drugs is a lengthy, expensive, and often unsuccessful process. Typically, it takes 12 to 16 years, and more than $500 million from the original concept to the market introduction of a new drug. Numerous software packages have been developed to assist in the development of new drugs. Unfortunately, all of these programs must make tradeoffs between completeness of their searching functions and the speed of their computations. In other words, drug design software that includes more efficient computational methods has a better chance of identifying new, useful drugs.

[0003] As is known by those skilled in the art, the vast majority of drugs are small molecules desi...

Claims

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